N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine

C18H21FN2 — CID 84753459

IUPACN-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C18H21FN2/c1-2-20-12-14-7-8-17(19)18(11-14)21-10-9-15-5-3-4-6-16(15)13-21/h3-8,11,20H,2,9-10,12-13H2,1H3
InChIKeyVKNVUDBXEJPSAR-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.50
Rot. Bonds4

About N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine

N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine (PubChem CID 84753459) has the molecular formula C18H21FN2 and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine
PubChem CID84753459
Molecular FormulaC18H21FN2
Molecular Weight284.38 g/mol
Exact Mass284.17
IUPAC NameN-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine
SMILESCCNCc1ccc(F)c(N2CCc3ccccc3C2)c1
InChIInChI=1S/C18H21FN2/c1-2-20-12-14-7-8-17(19)18(11-14)21-10-9-15-5-3-4-6-16(15)13-21/h3-8,11,20H,2,9-10,12-13H2,1H3
InChIKeyVKNVUDBXEJPSAR-UHFFFAOYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(+)-Nomifensine
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N-phenyl-1-(2-phenylethyl)-4-piperidinamine
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CID 70865

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine (CID 84753459) is N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine is CCNCc1ccc(F)c(N2CCc3ccccc3C2)c1.
What is the InChIKey of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine?
The InChIKey is VKNVUDBXEJPSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2/c1-2-20-12-14-7-8-17(19)18(11-14)21-10-9-15-5-3-4-6-16(15)13-21/h3-8,11,20H,2,9-10,12-13H2,1H3.
What are the key properties of N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine?
N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine has a molecular weight of 284.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 84753459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).